1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea

C17H28N2O2 — CID 111472850

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C17H28N2O2/c1-13(2)14-6-8-15(9-7-14)19-16(21)18-11-5-10-17(3,4)12-20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21)
InChIKeyLCLGOTPUCOGFQU-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.73
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 111472850) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID111472850
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C17H28N2O2/c1-13(2)14-6-8-15(9-7-14)19-16(21)18-11-5-10-17(3,4)12-20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21)
InChIKeyLCLGOTPUCOGFQU-UHFFFAOYSA-N
XLogP3.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111474317
1-(2,5-dichlorophenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111472690
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111474294
1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 113213273
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea (CID 111472850) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCCCC(C)(C)CO)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is LCLGOTPUCOGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(2)14-6-8-15(9-7-14)19-16(21)18-11-5-10-17(3,4)12-20/h6-9,13,20H,5,10-12H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 111472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).